4CJ3

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

4CJ3 の概要

• エントリーDOI: 10.2210/pdb4cj3/pdb
• 関連するPDBエントリー: 4CJ4 4CJ5
• 分子名称: INTEGRASE, SULFATE ION, 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ... (5 entities in total)
• 機能のキーワード: transferase, structure based drug design
• 由来する生物種: HUMAN IMMUNODEFICIENCY VIRUS 1
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 41796.86

構造登録者

Peat, T.S. (登録日: 2013-12-19, 公開日: 2014-01-08, 最終更新日: 2023-12-20)

主引用文献

Peat, T.S.,Dolezal, O.,Newman, J.,Mobley, D.,Deadman, J.J.
Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28:347-, 2014

PubMed Abstract: Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. This paper describes the methods used to obtain these data and the chemistry involved.

PubMed: 24532034
DOI: 10.1007/S10822-014-9721-7

実験手法

X-RAY DIFFRACTION (1.7 Å)